N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide

C20H17FN2O3S2 — CID 5124847

IUPACN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O
InChIInChI=1S/C20H17FN2O3S2/c21-15-6-8-16(9-7-15)27-13-18(24)22-10-11-23-19(25)17(28-20(23)26)12-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,24)
InChIKeyYBGGSLLODIDEDF-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.77
Rot. Bonds7

About N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 5124847) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID5124847
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC NameN-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O
InChIInChI=1S/C20H17FN2O3S2/c21-15-6-8-16(9-7-15)27-13-18(24)22-10-11-23-19(25)17(28-20(23)26)12-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,24)
InChIKeyYBGGSLLODIDEDF-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2430168
3-(4-chlorophenyl)sulfonyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2459075
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 4794340
N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 6377208
3-(2-Aminoethyl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2322406
(5Z)-3-(2-aminoethyl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43145555
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-3-phenylprop-2-enamide
CID 71961114
(2E)-3-(4-fluorophenyl)-N-[2-(phenylsulfanyl)ethyl]prop-2-enamide
CID 2278821
(2E)-N-[2-(benzylsulfanyl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 2281772
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-thiophen-3-ylacetamide
CID 4812392
N-[2-(dimethylamino)ethyl]-2-[(5E)-5-(3-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16415519
N-[2-(dimethylamino)ethyl]-2-[(5E)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16424667

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 5124847) is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O.
What is the InChIKey of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is YBGGSLLODIDEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c21-15-6-8-16(9-7-15)27-13-18(24)22-10-11-23-19(25)17(28-20(23)26)12-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,24).
What are the key properties of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 416.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 5124847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).